tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate

C35H45N7O2 — CID 167090722

IUPACtert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(-c2[nH]c3cc4c(nc3c2C(C)C)CN(Cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)CC4)cc(C)n1
InChIInChI=1S/C35H45N7O2/c1-22(2)31-32(26-16-23(3)37-24(4)17-26)38-29-18-25-10-11-40(21-30(25)39-33(29)31)20-27-8-9-28(19-36-27)41-12-14-42(15-13-41)34(43)44-35(5,6)7/h8-9,16-19,22,38H,10-15,20-21H2,1-7H3
InChIKeyWVBUSJWYCZUFAC-UHFFFAOYSA-N
MW595.79 g/mol
LogP6.38
Rot. Bonds5

About tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 167090722) has the molecular formula C35H45N7O2 and a molecular weight of 595.79 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID167090722
Molecular FormulaC35H45N7O2
Molecular Weight595.79 g/mol
Exact Mass595.36
IUPAC Nametert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(-c2[nH]c3cc4c(nc3c2C(C)C)CN(Cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)CC4)cc(C)n1
InChIInChI=1S/C35H45N7O2/c1-22(2)31-32(26-16-23(3)37-24(4)17-26)38-29-18-25-10-11-40(21-30(25)39-33(29)31)20-27-8-9-28(19-36-27)41-12-14-42(15-13-41)34(43)44-35(5,6)7/h8-9,16-19,22,38H,10-15,20-21H2,1-7H3
InChIKeyWVBUSJWYCZUFAC-UHFFFAOYSA-N
XLogP6.38
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 67029992
tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 163381332
tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 134329777
tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 139383081
tert-butyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazine-1-carboxylate
CID 137307991
tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate
CID 153319044
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 167179187
tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate
CID 153319017
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate (CID 167090722) is tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate is Cc1cc(-c2[nH]c3cc4c(nc3c2C(C)C)CN(Cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)CC4)cc(C)n1.
What is the InChIKey of tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is WVBUSJWYCZUFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O2/c1-22(2)31-32(26-16-23(3)37-24(4)17-26)38-29-18-25-10-11-40(21-30(25)39-33(29)31)20-27-8-9-28(19-36-27)41-12-14-42(15-13-41)34(43)44-35(5,6)7/h8-9,16-19,22,38H,10-15,20-21H2,1-7H3.
What are the key properties of tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 595.79 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 167090722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).