3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one

C27H37N5O3 — CID 123529227

IUPAC3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
SMILESCOc1cc(-c2c[nH]c(=O)c(N(CC3CC3)[C@H]3CCCN(C(=O)C=CCNC(C)C)C3)c2)ccn1
InChIInChI=1S/C27H37N5O3/c1-19(2)28-11-4-7-26(33)31-13-5-6-23(18-31)32(17-20-8-9-20)24-14-22(16-30-27(24)34)21-10-12-29-25(15-21)35-3/h4,7,10,12,14-16,19-20,23,28H,5-6,8-9,11,13,17-18H2,1-3H3,(H,30,34)/t23-/m0/s1
InChIKeyVCWFFKFAAZCFQM-QHCPKHFHSA-N
MW479.63 g/mol
LogP3.21
Rot. Bonds10

About 3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one

3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (PubChem CID 123529227) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
PubChem CID123529227
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
SMILESCOc1cc(-c2c[nH]c(=O)c(N(CC3CC3)[C@H]3CCCN(C(=O)C=CCNC(C)C)C3)c2)ccn1
InChIInChI=1S/C27H37N5O3/c1-19(2)28-11-4-7-26(33)31-13-5-6-23(18-31)32(17-20-8-9-20)24-14-22(16-30-27(24)34)21-10-12-29-25(15-21)35-3/h4,7,10,12,14-16,19-20,23,28H,5-6,8-9,11,13,17-18H2,1-3H3,(H,30,34)/t23-/m0/s1
InChIKeyVCWFFKFAAZCFQM-QHCPKHFHSA-N
XLogP3.21
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The IUPAC name of 3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (CID 123529227) is 3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is COc1cc(-c2c[nH]c(=O)c(N(CC3CC3)[C@H]3CCCN(C(=O)C=CCNC(C)C)C3)c2)ccn1.
What is the InChIKey of 3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The InChIKey is VCWFFKFAAZCFQM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-19(2)28-11-4-7-26(33)31-13-5-6-23(18-31)32(17-20-8-9-20)24-14-22(16-30-27(24)34)21-10-12-29-25(15-21)35-3/h4,7,10,12,14-16,19-20,23,28H,5-6,8-9,11,13,17-18H2,1-3H3,(H,30,34)/t23-/m0/s1.
What are the key properties of 3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one has a molecular weight of 479.63 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is sourced from PubChem (CID 123529227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).