(1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide

C27H38N4O4 — CID 122699193

IUPAC(1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide
SMILESNC(=O)c1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@@H](C(=O)NCCN1CCOCC1)C3
InChIInChI=1S/C27H38N4O4/c28-24(32)20-4-3-19-14-23-27(34)16-21(25(33)29-6-8-30-9-11-35-12-10-30)15-26(27,22(19)13-20)5-7-31(23)17-18-1-2-18/h3-4,13,18,21,23,34H,1-2,5-12,14-17H2,(H2,28,32)(H,29,33)/t21-,23+,26+,27+/m0/s1
InChIKeyJLWGTOGAAIXHBG-LONWNBDUSA-N
MW482.63 g/mol
LogP0.65
Rot. Bonds7

About (1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide

(1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide (PubChem CID 122699193) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is (1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide.

Molecular Properties

Compound Name(1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide
PubChem CID122699193
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name(1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide
SMILESNC(=O)c1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@@H](C(=O)NCCN1CCOCC1)C3
InChIInChI=1S/C27H38N4O4/c28-24(32)20-4-3-19-14-23-27(34)16-21(25(33)29-6-8-30-9-11-35-12-10-30)15-26(27,22(19)13-20)5-7-31(23)17-18-1-2-18/h3-4,13,18,21,23,34H,1-2,5-12,14-17H2,(H2,28,32)(H,29,33)/t21-,23+,26+,27+/m0/s1
InChIKeyJLWGTOGAAIXHBG-LONWNBDUSA-N
XLogP0.65
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide with MolForge

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Related Compounds

(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)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699223
(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-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-12-yl]-piperidin-1-ylmethanone
CID 122699238
17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;16-(cyclopropylmethyl)-10-hydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxamide;10-hydroxy-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;10-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;10-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid;10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxamide
CID 160757010
(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
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823
(1S,9R,10S)-18-(cyclopropylmethyl)-13-[2-(triazol-2-yl)ethyl]-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423574
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
(1R,9R,10S)-13-amino-17-(cyclopropylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 177026856
2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid
CID 77106554
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanesulfonamide
CID 77107953

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide?
The IUPAC name of (1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide (CID 122699193) is (1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide.
What is the SMILES notation for (1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide?
The canonical SMILES for (1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide is NC(=O)c1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@@H](C(=O)NCCN1CCOCC1)C3.
What is the InChIKey of (1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide?
The InChIKey is JLWGTOGAAIXHBG-LONWNBDUSA-N. The full InChI is InChI=1S/C27H38N4O4/c28-24(32)20-4-3-19-14-23-27(34)16-21(25(33)29-6-8-30-9-11-35-12-10-30)15-26(27,22(19)13-20)5-7-31(23)17-18-1-2-18/h3-4,13,18,21,23,34H,1-2,5-12,14-17H2,(H2,28,32)(H,29,33)/t21-,23+,26+,27+/m0/s1.
What are the key properties of (1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide?
(1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide has a molecular weight of 482.63 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,12S)-16-(cyclopropylmethyl)-10-hydroxy-12-N-(2-morpholin-4-ylethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,12-dicarboxamide is sourced from PubChem (CID 122699193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).