tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

C35H45ClN6O3 — CID 167259123

IUPACtert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)C4NC(=O)OC(C)(C)C)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C35H45ClN6O3/c1-35(2,3)45-34(43)38-31-23-13-14-24(31)19-42(18-23)32-26-15-17-41(29-12-6-9-22-8-5-11-27(36)30(22)29)20-28(26)37-33(39-32)44-21-25-10-7-16-40(25)4/h5-6,8-9,11-12,23-25,31H,7,10,13-21H2,1-4H3,(H,38,43)/t23-,24+,25-,31?/m0/s1
InChIKeyUWPJQRFKJDHJHH-PYIZOWNDSA-N
MW633.24 g/mol
LogP6.06
Rot. Bonds6

About tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (PubChem CID 167259123) has the molecular formula C35H45ClN6O3 and a molecular weight of 633.24 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
PubChem CID167259123
Molecular FormulaC35H45ClN6O3
Molecular Weight633.24 g/mol
Exact Mass632.32
IUPAC Nametert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)C4NC(=O)OC(C)(C)C)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C35H45ClN6O3/c1-35(2,3)45-34(43)38-31-23-13-14-24(31)19-42(18-23)32-26-15-17-41(29-12-6-9-22-8-5-11-27(36)30(22)29)20-28(26)37-33(39-32)44-21-25-10-7-16-40(25)4/h5-6,8-9,11-12,23-25,31H,7,10,13-21H2,1-4H3,(H,38,43)/t23-,24+,25-,31?/m0/s1
InChIKeyUWPJQRFKJDHJHH-PYIZOWNDSA-N
XLogP6.06
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.24
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate with MolForge

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Related Compounds

tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138638222
tert-butyl (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170514836
tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223356
1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
CID 176597113
tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851592
tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223074
tert-butyl (1S,5R)-3-[7-(4-bromo-8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223522
7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 178000319
(1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide
CID 176597066
(E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one
CID 176597068
[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate
CID 138611277
7-(8-chloronaphthalen-1-yl)-4-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 169013093

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (CID 167259123) is tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is CN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)C4NC(=O)OC(C)(C)C)n1)CCN(c1cccc3cccc(Cl)c13)C2.
What is the InChIKey of tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The InChIKey is UWPJQRFKJDHJHH-PYIZOWNDSA-N. The full InChI is InChI=1S/C35H45ClN6O3/c1-35(2,3)45-34(43)38-31-23-13-14-24(31)19-42(18-23)32-26-15-17-41(29-12-6-9-22-8-5-11-27(36)30(22)29)20-28(26)37-33(39-32)44-21-25-10-7-16-40(25)4/h5-6,8-9,11-12,23-25,31H,7,10,13-21H2,1-4H3,(H,38,43)/t23-,24+,25-,31?/m0/s1.
What are the key properties of tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate has a molecular weight of 633.24 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is sourced from PubChem (CID 167259123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).