(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

C32H39N7O3 — CID 139481361

IUPAC(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
SMILESCc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2ccccc12)C(=O)O
InChIInChI=1S/C32H39N7O3/c1-23-29(12-7-16-33-23)42-21-20-39(18-5-4-9-25-14-13-24-8-6-17-34-30(24)37-25)19-15-28(32(40)41)38-31-26-10-2-3-11-27(26)35-22-36-31/h2-3,7,10-14,16,22,28H,4-6,8-9,15,17-21H2,1H3,(H,34,37)(H,40,41)(H,35,36,38)/t28-/m0/s1
InChIKeyKCTCSJRKZCYUPW-NDEPHWFRSA-N
MW569.71 g/mol
LogP4.75
Rot. Bonds15

About (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (PubChem CID 139481361) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
PubChem CID139481361
Molecular FormulaC32H39N7O3
Molecular Weight569.71 g/mol
Exact Mass569.31
IUPAC Name(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
SMILESCc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2ccccc12)C(=O)O
InChIInChI=1S/C32H39N7O3/c1-23-29(12-7-16-33-23)42-21-20-39(18-5-4-9-25-14-13-24-8-6-17-34-30(24)37-25)19-15-28(32(40)41)38-31-26-10-2-3-11-27(26)35-22-36-31/h2-3,7,10-14,16,22,28H,4-6,8-9,15,17-21H2,1H3,(H,34,37)(H,40,41)(H,35,36,38)/t28-/m0/s1
InChIKeyKCTCSJRKZCYUPW-NDEPHWFRSA-N
XLogP4.75
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The IUPAC name of (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (CID 139481361) is (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is Cc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The InChIKey is KCTCSJRKZCYUPW-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-23-29(12-7-16-33-23)42-21-20-39(18-5-4-9-25-14-13-24-8-6-17-34-30(24)37-25)19-15-28(32(40)41)38-31-26-10-2-3-11-27(26)35-22-36-31/h2-3,7,10-14,16,22,28H,4-6,8-9,15,17-21H2,1H3,(H,34,37)(H,40,41)(H,35,36,38)/t28-/m0/s1.
What are the key properties of (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 569.71 g/mol, XLogP of 4.75, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 139481361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).