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

C24H32N2O3 — CID 121389042

IUPAC(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-4-ethyl-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
SMILESCCN1C(=O)C[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)C[C@@H]21
InChIInChI=1S/C24H32N2O3/c1-2-26-20-13-23-7-8-25(14-15-3-4-15)21(9-16-5-6-18(27)11-19(16)23)24(23,29)12-17(20)10-22(26)28/h5-6,11,15,17,20-21,27,29H,2-4,7-10,12-14H2,1H3/t17-,20+,21-,23-,24-/m1/s1
InChIKeyHKRZLNFUFCOSJH-KKLXRVCVSA-N
MW396.53 g/mol
LogP2.43
Rot. Bonds3

About (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-4-ethyl-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)-4-ethyl-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 121389042) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-4-ethyl-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)-4-ethyl-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
PubChem CID121389042
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-4-ethyl-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
SMILESCCN1C(=O)C[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)C[C@@H]21
InChIInChI=1S/C24H32N2O3/c1-2-26-20-13-23-7-8-25(14-15-3-4-15)21(9-16-5-6-18(27)11-19(16)23)24(23,29)12-17(20)10-22(26)28/h5-6,11,15,17,20-21,27,29H,2-4,7-10,12-14H2,1H3/t17-,20+,21-,23-,24-/m1/s1
InChIKeyHKRZLNFUFCOSJH-KKLXRVCVSA-N
XLogP2.43
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-4-ethyl-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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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-4-ethyl-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)-4-ethyl-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one (CID 121389042) is (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-4-ethyl-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)-4-ethyl-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)-4-ethyl-9,15-dihydroxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one is CCN1C(=O)C[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)C[C@@H]21.
What is the InChIKey of (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-4-ethyl-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 HKRZLNFUFCOSJH-KKLXRVCVSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-2-26-20-13-23-7-8-25(14-15-3-4-15)21(9-16-5-6-18(27)11-19(16)23)24(23,29)12-17(20)10-22(26)28/h5-6,11,15,17,20-21,27,29H,2-4,7-10,12-14H2,1H3/t17-,20+,21-,23-,24-/m1/s1.
What are the key properties of (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-4-ethyl-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)-4-ethyl-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 396.53 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-4-ethyl-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 121389042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).