(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one

C22H28N2O3 — CID 121389092

IUPAC(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
SMILESO=C1C[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)C[C@@H]2N1
InChIInChI=1S/C22H28N2O3/c25-16-4-3-14-7-19-22(27)10-15-8-20(26)23-18(15)11-21(22,17(14)9-16)5-6-24(19)12-13-1-2-13/h3-4,9,13,15,18-19,25,27H,1-2,5-8,10-12H2,(H,23,26)/t15-,18+,19-,21-,22-/m1/s1
InChIKeyUCPULJSSZHYFIS-IXYLLJBSSA-N
MW368.48 g/mol
LogP1.70
Rot. Bonds2

About (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one

(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one (PubChem CID 121389092) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one.

Molecular Properties

Compound Name(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
PubChem CID121389092
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
SMILESO=C1C[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)C[C@@H]2N1
InChIInChI=1S/C22H28N2O3/c25-16-4-3-14-7-19-22(27)10-15-8-20(26)23-18(15)11-21(22,17(14)9-16)5-6-24(19)12-13-1-2-13/h3-4,9,13,15,18-19,25,27H,1-2,5-8,10-12H2,(H,23,26)/t15-,18+,19-,21-,22-/m1/s1
InChIKeyUCPULJSSZHYFIS-IXYLLJBSSA-N
XLogP1.70
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one with MolForge

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Related Compounds

N-{[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.1^{10,13}.0^{1,10}.0^{2,7}]octadeca-2(7),3,5-trien-13-yl]methyl}benzamide
CID 44562707
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-phenylacetamide
CID 53320079
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-phenylpropanamide
CID 53320080
N-{[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.1^{10,13}.0^{1,10}.0^{2,7}]octadeca-2(7),3,5-trien-13-yl]methyl}benzamide
CID 53324047
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide
CID 53325360
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-4-hydroxybenzamide
CID 53326608
N-[(1R,9R,10S,13S,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]-2-phenylacetamide
CID 168275900
N-[(1R,9R,10S,13S,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]-3-phenylpropanamide
CID 168291520
N-[(1R,9R,10S,13S,14S)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]-3-phenylpropanamide
CID 168269548
N-[(1R,9R,10S,13S,14S)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]-2-phenylacetamide
CID 168273055
(2S)-2-[[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]acetyl]amino]propanoic acid
CID 77106751
(2S)-2-[[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]acetyl]amino]-4-methylpentanoic acid
CID 77106953

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The IUPAC name of (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one (CID 121389092) is (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one.
What is the SMILES notation for (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The canonical SMILES for (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one is O=C1C[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)C[C@@H]2N1.
What is the InChIKey of (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The InChIKey is UCPULJSSZHYFIS-IXYLLJBSSA-N. The full InChI is InChI=1S/C22H28N2O3/c25-16-4-3-14-7-19-22(27)10-15-8-20(26)23-18(15)11-21(22,17(14)9-16)5-6-24(19)12-13-1-2-13/h3-4,9,13,15,18-19,25,27H,1-2,5-8,10-12H2,(H,23,26)/t15-,18+,19-,21-,22-/m1/s1.
What are the key properties of (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one has a molecular weight of 368.48 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one is sourced from PubChem (CID 121389092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).