tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C30H44N8O4 — CID 164798992

IUPACtert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN(C)C(=O)c1cc2n(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c1CCN(C(=O)OC(C)(C)C)C3)C2
InChIInChI=1S/C30H44N8O4/c1-29(2,3)42-28(40)36-16-9-22-24(19-36)31-27(41-20-30-10-6-13-37(30)14-7-11-30)32-25(22)35-12-8-15-38-21(18-35)17-23(33-38)26(39)34(4)5/h17H,6-16,18-20H2,1-5H3
InChIKeyHMLVPZTVXQIXDX-UHFFFAOYSA-N
MW580.73 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 164798992) has the molecular formula C30H44N8O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID164798992
Molecular FormulaC30H44N8O4
Molecular Weight580.73 g/mol
Exact Mass580.35
IUPAC Nametert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN(C)C(=O)c1cc2n(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c1CCN(C(=O)OC(C)(C)C)C3)C2
InChIInChI=1S/C30H44N8O4/c1-29(2,3)42-28(40)36-16-9-22-24(19-36)31-27(41-20-30-10-6-13-37(30)14-7-11-30)32-25(22)35-12-8-15-38-21(18-35)17-23(33-38)26(39)34(4)5/h17H,6-16,18-20H2,1-5H3
InChIKeyHMLVPZTVXQIXDX-UHFFFAOYSA-N
XLogP3.09
TPSA109.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

5-[7-bromo-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 169126311
5-[(3R)-5-amino-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,2-dimethylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640493
5-[6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171641032
5-[5-chloro-6-hydroxy-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 170422894
5-[6-amino-7-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640941
5-[(4S)-6-amino-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171641029
5-[5-amino-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640475
5-[(4S)-6-amino-5-cyano-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640967
5-[7-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 174154291
tert-butyl 2-[bis(trideuteriomethyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 176852994
5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176852748
5-[(7S)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176853003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 164798992) is tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CN(C)C(=O)c1cc2n(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c1CCN(C(=O)OC(C)(C)C)C3)C2.
What is the InChIKey of tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is HMLVPZTVXQIXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N8O4/c1-29(2,3)42-28(40)36-16-9-22-24(19-36)31-27(41-20-30-10-6-13-37(30)14-7-11-30)32-25(22)35-12-8-15-38-21(18-35)17-23(33-38)26(39)34(4)5/h17H,6-16,18-20H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 580.73 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 164798992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).