3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate

C36H50N8O3 — CID 59550768

IUPAC3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate
SMILESCc1nc(NC[C@H](NC(=O)OCCCc2ccncc2)C(=O)CC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C36H50N8O3/c1-24-32(39-23-30(31(45)22-36(3,4)5)43-35(46)47-21-7-8-26-12-17-37-18-13-26)40-25(2)41-34(24)44-19-14-27(15-20-44)29-11-10-28-9-6-16-38-33(28)42-29/h10-13,17-18,27,30H,6-9,14-16,19-23H2,1-5H3,(H,38,42)(H,43,46)(H,39,40,41)/t30-/m0/s1
InChIKeyBTDAKDZFZWCKAD-PMERELPUSA-N
MW642.85 g/mol
LogP5.77
Rot. Bonds12

About 3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate

3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate (PubChem CID 59550768) has the molecular formula C36H50N8O3 and a molecular weight of 642.85 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate
PubChem CID59550768
Molecular FormulaC36H50N8O3
Molecular Weight642.85 g/mol
Exact Mass642.40
IUPAC Name3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate
SMILESCc1nc(NC[C@H](NC(=O)OCCCc2ccncc2)C(=O)CC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C36H50N8O3/c1-24-32(39-23-30(31(45)22-36(3,4)5)43-35(46)47-21-7-8-26-12-17-37-18-13-26)40-25(2)41-34(24)44-19-14-27(15-20-44)29-11-10-28-9-6-16-38-33(28)42-29/h10-13,17-18,27,30H,6-9,14-16,19-23H2,1-5H3,(H,38,42)(H,43,46)(H,39,40,41)/t30-/m0/s1
InChIKeyBTDAKDZFZWCKAD-PMERELPUSA-N
XLogP5.77
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate?
The IUPAC name of 3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate (CID 59550768) is 3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate.
What is the SMILES notation for 3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate?
The canonical SMILES for 3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate is Cc1nc(NC[C@H](NC(=O)OCCCc2ccncc2)C(=O)CC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.
What is the InChIKey of 3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate?
The InChIKey is BTDAKDZFZWCKAD-PMERELPUSA-N. The full InChI is InChI=1S/C36H50N8O3/c1-24-32(39-23-30(31(45)22-36(3,4)5)43-35(46)47-21-7-8-26-12-17-37-18-13-26)40-25(2)41-34(24)44-19-14-27(15-20-44)29-11-10-28-9-6-16-38-33(28)42-29/h10-13,17-18,27,30H,6-9,14-16,19-23H2,1-5H3,(H,38,42)(H,43,46)(H,39,40,41)/t30-/m0/s1.
What are the key properties of 3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate?
3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate has a molecular weight of 642.85 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl N-[(2S)-1-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethyl-3-oxohexan-2-yl]carbamate is sourced from PubChem (CID 59550768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).