N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide

C28H33N7O3 — CID 143397853

IUPACN-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCN3Cc4nc(c5ccccc5n4)N[C@@H](C(C)C)C(=O)NCC3C2)cc1
InChIInChI=1S/C28H33N7O3/c1-17(2)25-27(37)29-14-21-15-35(28(38)19-8-10-20(11-9-19)30-18(3)36)13-12-34(21)16-24-31-23-7-5-4-6-22(23)26(32-24)33-25/h4-11,17,21,25H,12-16H2,1-3H3,(H,29,37)(H,30,36)(H,31,32,33)/t21?,25-/m0/s1
InChIKeyFZINLDQHTPECAD-QBGQUKIHSA-N
MW515.62 g/mol
LogP2.48
Rot. Bonds3

About N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide

N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide (PubChem CID 143397853) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide
PubChem CID143397853
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC NameN-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCN3Cc4nc(c5ccccc5n4)N[C@@H](C(C)C)C(=O)NCC3C2)cc1
InChIInChI=1S/C28H33N7O3/c1-17(2)25-27(37)29-14-21-15-35(28(38)19-8-10-20(11-9-19)30-18(3)36)13-12-34(21)16-24-31-23-7-5-4-6-22(23)26(32-24)33-25/h4-11,17,21,25H,12-16H2,1-3H3,(H,29,37)(H,30,36)(H,31,32,33)/t21?,25-/m0/s1
InChIKeyFZINLDQHTPECAD-QBGQUKIHSA-N
XLogP2.48
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide with MolForge

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Related Compounds

(12S)-6-(2-methylsulfanylbenzoyl)-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-11-one
CID 143397611
(12S)-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-11-one
CID 143397876
(11S)-6-(1-acetylpiperidin-4-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397591
4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile
CID 143397767
N-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]acetamide
CID 110741243
4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile
CID 71221691
(11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397120
N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 120997852
N-[4-[4-(5-phenylpyrazolidin-3-yl)piperazine-1-carbonyl]phenyl]acetamide
CID 134088257
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 18166383
N-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]acetamide
CID 62918779
2-[1-(4-acetamidobenzoyl)azetidin-3-yl]propanoic acid
CID 116680919

Frequently Asked Questions

What is the IUPAC name of N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide (CID 143397853) is N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCN3Cc4nc(c5ccccc5n4)N[C@@H](C(C)C)C(=O)NCC3C2)cc1.
What is the InChIKey of N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide?
The InChIKey is FZINLDQHTPECAD-QBGQUKIHSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-17(2)25-27(37)29-14-21-15-35(28(38)19-8-10-20(11-9-19)30-18(3)36)13-12-34(21)16-24-31-23-7-5-4-6-22(23)26(32-24)33-25/h4-11,17,21,25H,12-16H2,1-3H3,(H,29,37)(H,30,36)(H,31,32,33)/t21?,25-/m0/s1.
What are the key properties of N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide?
N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide has a molecular weight of 515.62 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide is sourced from PubChem (CID 143397853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).