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]propanamide

C23H30N2O4 — CID 77107356

IUPACN-[(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]propanamide
SMILESCCC(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
InChIInChI=1S/C23H30N2O4/c1-2-21(28)24-18-11-23(29)20-9-15-5-6-16(26)10-17(15)22(23,12-19(18)27)7-8-25(20)13-14-3-4-14/h5-6,10,14,18,20,26,29H,2-4,7-9,11-13H2,1H3,(H,24,28)/t18-,20+,22+,23+/m0/s1
InChIKeyFFICFSZKSSPREH-CVNLYIMZSA-N
MW398.50 g/mol
LogP1.66
Rot. Bonds4

About 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]propanamide

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]propanamide (PubChem CID 77107356) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 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]propanamide.

Molecular Properties

Compound NameN-[(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]propanamide
PubChem CID77107356
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC NameN-[(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]propanamide
SMILESCCC(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
InChIInChI=1S/C23H30N2O4/c1-2-21(28)24-18-11-23(29)20-9-15-5-6-16(26)10-17(15)22(23,12-19(18)27)7-8-25(20)13-14-3-4-14/h5-6,10,14,18,20,26,29H,2-4,7-9,11-13H2,1H3,(H,24,28)/t18-,20+,22+,23+/m0/s1
InChIKeyFFICFSZKSSPREH-CVNLYIMZSA-N
XLogP1.66
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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]propanamide with MolForge

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Related Compounds

17-(Cyclopropylmethyl)-3,14-dihydroxymorphinan-6-one
CID 5493351
4,14-dihydroxy-6-keto-N-methylmorphinan
CID 13145936
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
(1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 127032213
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
(1R,9R,10S)-17-(cyclopropylmethyl)-3,4,10-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 44401653
2-[(1S,9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-13-oxo-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetamide
CID 76286083
(1S,9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 76286228
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
20682-S
CID 5746299

Frequently Asked Questions

What is the IUPAC name of 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]propanamide?
The IUPAC name of 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]propanamide (CID 77107356) is 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]propanamide.
What is the SMILES notation for 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]propanamide?
The canonical SMILES for 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]propanamide is CCC(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O.
What is the InChIKey of 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]propanamide?
The InChIKey is FFICFSZKSSPREH-CVNLYIMZSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-2-21(28)24-18-11-23(29)20-9-15-5-6-16(26)10-17(15)22(23,12-19(18)27)7-8-25(20)13-14-3-4-14/h5-6,10,14,18,20,26,29H,2-4,7-9,11-13H2,1H3,(H,24,28)/t18-,20+,22+,23+/m0/s1.
What are the key properties of 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]propanamide?
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]propanamide has a molecular weight of 398.50 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]propanamide is sourced from PubChem (CID 77107356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).