7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol

C30H39ClN4O4 — CID 174154270

IUPAC7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol
SMILESC[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCC(O)CC4)n2)COC2(CCc4c(Cl)ccc(O)c42)C3)C1
InChIInChI=1S/C30H39ClN4O4/c1-19-14-29(9-3-12-35(29)16-19)18-38-28-32-24-15-30(10-7-21-23(31)5-6-25(37)26(21)30)39-17-22(24)27(33-28)34-11-2-4-20(36)8-13-34/h5-6,19-20,36-37H,2-4,7-18H2,1H3/t19-,20?,29+,30?/m1/s1
InChIKeyLNIFDNDYTRQKJR-DCORSYBPSA-N
MW555.12 g/mol
LogP4.35
Rot. Bonds4

About 7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol

7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol (PubChem CID 174154270) has the molecular formula C30H39ClN4O4 and a molecular weight of 555.12 g/mol. Its IUPAC name is 7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol.

Molecular Properties

Compound Name7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol
PubChem CID174154270
Molecular FormulaC30H39ClN4O4
Molecular Weight555.12 g/mol
Exact Mass554.27
IUPAC Name7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol
SMILESC[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCC(O)CC4)n2)COC2(CCc4c(Cl)ccc(O)c42)C3)C1
InChIInChI=1S/C30H39ClN4O4/c1-19-14-29(9-3-12-35(29)16-19)18-38-28-32-24-15-30(10-7-21-23(31)5-6-25(37)26(21)30)39-17-22(24)27(33-28)34-11-2-4-20(36)8-13-34/h5-6,19-20,36-37H,2-4,7-18H2,1H3/t19-,20?,29+,30?/m1/s1
InChIKeyLNIFDNDYTRQKJR-DCORSYBPSA-N
XLogP4.35
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.12
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol with MolForge

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Related Compounds

1-[8-chloro-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]azepan-4-ol
CID 169145713
1-[6-amino-2'-[[(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]azepan-4-ol
CID 176704330
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
(4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile
CID 176712592
1-[3-chloro-5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanone
CID 174154259
2-chloro-2-[1-[(3S)-7-chloro-2'-[[(8S)-2-fluoro-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-methylsulfonylethenamine
CID 176703829
(5'S,7S)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 176712907
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
3-chloro-5-[5-(difluoromethyl)-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 174154295
3-chloro-5-[(3S)-7-chloro-2'-[[(8S)-2-fluoro-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 176703638
1-[(4S)-6-amino-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]azepane-4-carbonitrile
CID 176712273
(3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol
CID 171640876

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol?
The IUPAC name of 7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol (CID 174154270) is 7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol.
What is the SMILES notation for 7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol?
The canonical SMILES for 7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol is C[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCC(O)CC4)n2)COC2(CCc4c(Cl)ccc(O)c42)C3)C1.
What is the InChIKey of 7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol?
The InChIKey is LNIFDNDYTRQKJR-DCORSYBPSA-N. The full InChI is InChI=1S/C30H39ClN4O4/c1-19-14-29(9-3-12-35(29)16-19)18-38-28-32-24-15-30(10-7-21-23(31)5-6-25(37)26(21)30)39-17-22(24)27(33-28)34-11-2-4-20(36)8-13-34/h5-6,19-20,36-37H,2-4,7-18H2,1H3/t19-,20?,29+,30?/m1/s1.
What are the key properties of 7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol?
7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol has a molecular weight of 555.12 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4'-(4-hydroxyazepan-1-yl)-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-ol is sourced from PubChem (CID 174154270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).