(1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

C22H30N2O3 — CID 56847097

IUPAC(1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESNC(=O)c1ccc2c(c1O)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C22H30N2O3/c23-20(26)16-7-6-15-12-17-22(27)9-2-1-8-21(22,18(15)19(16)25)10-11-24(17)13-14-4-3-5-14/h6-7,14,17,25,27H,1-5,8-13H2,(H2,23,26)/t17-,21+,22-/m1/s1
InChIKeySIJATVAZXUYZQN-VOQZNFBZSA-N
MW370.49 g/mol
LogP2.46
Rot. Bonds3

About (1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

(1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (PubChem CID 56847097) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
PubChem CID56847097
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESNC(=O)c1ccc2c(c1O)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C22H30N2O3/c23-20(26)16-7-6-15-12-17-22(27)9-2-1-8-21(22,18(15)19(16)25)10-11-24(17)13-14-4-3-5-14/h6-7,14,17,25,27H,1-5,8-13H2,(H2,23,26)/t17-,21+,22-/m1/s1
InChIKeySIJATVAZXUYZQN-VOQZNFBZSA-N
XLogP2.46
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (CID 56847097) is (1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is NC(=O)c1ccc2c(c1O)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of (1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The InChIKey is SIJATVAZXUYZQN-VOQZNFBZSA-N. The full InChI is InChI=1S/C22H30N2O3/c23-20(26)16-7-6-15-12-17-22(27)9-2-1-8-21(22,18(15)19(16)25)10-11-24(17)13-14-4-3-5-14/h6-7,14,17,25,27H,1-5,8-13H2,(H2,23,26)/t17-,21+,22-/m1/s1.
What are the key properties of (1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
(1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 370.49 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 56847097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).