N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide

C29H45N5O4 — CID 159947104

IUPACN-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide
SMILESC=C1[C@H](CC(C)C)CN2C(=O)[C@@H](NC(=O)CC(C)C)CN(C(=O)c3ccco3)C2CN1CC1CCNCC1
InChIInChI=1S/C29H45N5O4/c1-19(2)13-23-16-33-27(18-32(21(23)5)15-22-8-10-30-11-9-22)34(29(37)25-7-6-12-38-25)17-24(28(33)36)31-26(35)14-20(3)4/h6-7,12,19-20,22-24,27,30H,5,8-11,13-18H2,1-4H3,(H,31,35)/t23-,24+,27?/m1/s1
InChIKeyCRCIHBSWXRWPRG-AVPLEESXSA-N
MW527.71 g/mol
LogP2.91
Rot. Bonds8

About N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide

N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide (PubChem CID 159947104) has the molecular formula C29H45N5O4 and a molecular weight of 527.71 g/mol. Its IUPAC name is N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide
PubChem CID159947104
Molecular FormulaC29H45N5O4
Molecular Weight527.71 g/mol
Exact Mass527.35
IUPAC NameN-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide
SMILESC=C1[C@H](CC(C)C)CN2C(=O)[C@@H](NC(=O)CC(C)C)CN(C(=O)c3ccco3)C2CN1CC1CCNCC1
InChIInChI=1S/C29H45N5O4/c1-19(2)13-23-16-33-27(18-32(21(23)5)15-22-8-10-30-11-9-22)34(29(37)25-7-6-12-38-25)17-24(28(33)36)31-26(35)14-20(3)4/h6-7,12,19-20,22-24,27,30H,5,8-11,13-18H2,1-4H3,(H,31,35)/t23-,24+,27?/m1/s1
InChIKeyCRCIHBSWXRWPRG-AVPLEESXSA-N
XLogP2.91
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide with MolForge

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Related Compounds

1-(furan-2-carbonyl)-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
CID 171564361
(2R,5S)-1-(furan-2-carbonyl)-2,5-bis(2-methylpropyl)-7-(piperidin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
CID 171564315
(4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
CID 146177268
8-(2-aminoethyl)-1-(furan-2-carbonyl)-3-(2-methylpropylamino)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;propane
CID 153352431
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119700558
furan-2-yl-[3-(2-methylpropyl)piperazin-1-yl]methanone
CID 82243423
N-(1-benzyl-2-oxopyrrolidin-3-yl)-3-piperidin-4-ylbutanamide
CID 119757834
furan-2-yl-(2-methylaziridin-1-yl)methanone
CID 71425455
1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
CID 70781485
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119700552
[(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
CID 97366148
N-[3-methyl-1-oxo-1-(piperidin-4-ylamino)butan-2-yl]furan-2-carboxamide;hydrochloride
CID 119390043

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide?
The IUPAC name of N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide (CID 159947104) is N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide is C=C1[C@H](CC(C)C)CN2C(=O)[C@@H](NC(=O)CC(C)C)CN(C(=O)c3ccco3)C2CN1CC1CCNCC1.
What is the InChIKey of N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide?
The InChIKey is CRCIHBSWXRWPRG-AVPLEESXSA-N. The full InChI is InChI=1S/C29H45N5O4/c1-19(2)13-23-16-33-27(18-32(21(23)5)15-22-8-10-30-11-9-22)34(29(37)25-7-6-12-38-25)17-24(28(33)36)31-26(35)14-20(3)4/h6-7,12,19-20,22-24,27,30H,5,8-11,13-18H2,1-4H3,(H,31,35)/t23-,24+,27?/m1/s1.
What are the key properties of N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide?
N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide has a molecular weight of 527.71 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 159947104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).