N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide

C27H38N2O4 — CID 123491728

IUPACN-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide
SMILESO=C(NC1CC2(O)C3Cc4ccc(O)cc4C2(CCN3CC2CC2)CC1O)C1CCCCC1
InChIInChI=1S/C27H38N2O4/c30-20-9-8-19-12-24-27(33)14-22(28-25(32)18-4-2-1-3-5-18)23(31)15-26(27,21(19)13-20)10-11-29(24)16-17-6-7-17/h8-9,13,17-18,22-24,30-31,33H,1-7,10-12,14-16H2,(H,28,32)
InChIKeyNQDIAVMBDWEHFF-UHFFFAOYSA-N
MW454.61 g/mol
LogP2.62
Rot. Bonds4

About N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide

N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide (PubChem CID 123491728) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide
PubChem CID123491728
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC NameN-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide
SMILESO=C(NC1CC2(O)C3Cc4ccc(O)cc4C2(CCN3CC2CC2)CC1O)C1CCCCC1
InChIInChI=1S/C27H38N2O4/c30-20-9-8-19-12-24-27(33)14-22(28-25(32)18-4-2-1-3-5-18)23(31)15-26(27,21(19)13-20)10-11-29(24)16-17-6-7-17/h8-9,13,17-18,22-24,30-31,33H,1-7,10-12,14-16H2,(H,28,32)
InChIKeyNQDIAVMBDWEHFF-UHFFFAOYSA-N
XLogP2.62
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol
CID 118203357
[(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-12-yl]-piperidin-1-ylmethanone
CID 122699238
(1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)
CID 162324639
(1R,9R,10S,12S)-12-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 77104974
N-[17-(cyclopropylmethyl)-4,10-dihydroxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 123925888
(1S,9R,10S,12R)-16-(cyclopropylmethyl)-N-[(3,5-dihydroxyphenyl)methyl]-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699236
(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(2-methylpropyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699231
(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-N-(pyridin-4-ylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699173
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10,13-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 118203375
(1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423388

Frequently Asked Questions

What is the IUPAC name of N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide?
The IUPAC name of N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide (CID 123491728) is N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide is O=C(NC1CC2(O)C3Cc4ccc(O)cc4C2(CCN3CC2CC2)CC1O)C1CCCCC1.
What is the InChIKey of N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide?
The InChIKey is NQDIAVMBDWEHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c30-20-9-8-19-12-24-27(33)14-22(28-25(32)18-4-2-1-3-5-18)23(31)15-26(27,21(19)13-20)10-11-29(24)16-17-6-7-17/h8-9,13,17-18,22-24,30-31,33H,1-7,10-12,14-16H2,(H,28,32).
What are the key properties of N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide?
N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide has a molecular weight of 454.61 g/mol, XLogP of 2.62, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[17-(cyclopropylmethyl)-4,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]cyclohexanecarboxamide is sourced from PubChem (CID 123491728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).