cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone

C25H31NO4 — CID 118983522

IUPACcyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CCC5(C[C@H]4C)[C@@H](C2)N(C(=O)C2CC2)CC[C@]315
InChIInChI=1S/C25H31NO4/c1-14-13-23-8-9-25(14,29-3)22-24(23)10-11-26(21(27)15-4-5-15)18(23)12-16-6-7-17(28-2)20(30-22)19(16)24/h6-7,14-15,18,22H,4-5,8-13H2,1-3H3/t14-,18-,22-,23?,24+,25-/m1/s1
InChIKeyGQCNTPZQCUWQJW-CZJJMEPCSA-N
MW409.53 g/mol
LogP3.47
Rot. Bonds3

About cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone

cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone (PubChem CID 118983522) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone
PubChem CID118983522
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namecyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CCC5(C[C@H]4C)[C@@H](C2)N(C(=O)C2CC2)CC[C@]315
InChIInChI=1S/C25H31NO4/c1-14-13-23-8-9-25(14,29-3)22-24(23)10-11-26(21(27)15-4-5-15)18(23)12-16-6-7-17(28-2)20(30-22)19(16)24/h6-7,14-15,18,22H,4-5,8-13H2,1-3H3/t14-,18-,22-,23?,24+,25-/m1/s1
InChIKeyGQCNTPZQCUWQJW-CZJJMEPCSA-N
XLogP3.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone
CID 165366485
2-[(1R,2S,6R,14S,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]propan-2-ol
CID 98475293
(2R)-2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3-methylbutan-2-ol
CID 100957805
2-[(2S,6R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 10433431
2-(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)-3,3-dimethylbutan-2-ol
CID 13324133
(2S)-2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 13324137
(2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 122533227
1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone
CID 155540770
N-benzyl-1-[(1S,2S,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-methylmethanamine
CID 118197998
(1R,2S,6R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-5-carbonitrile
CID 87193081
(1S,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-5-carbonitrile
CID 143969204
(1S,2S,15R,16R)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-5-carbonitrile
CID 161109905

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone?
The IUPAC name of cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone (CID 118983522) is cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone.
What is the SMILES notation for cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone?
The canonical SMILES for cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone is COc1ccc2c3c1O[C@H]1[C@@]4(OC)CCC5(C[C@H]4C)[C@@H](C2)N(C(=O)C2CC2)CC[C@]315.
What is the InChIKey of cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone?
The InChIKey is GQCNTPZQCUWQJW-CZJJMEPCSA-N. The full InChI is InChI=1S/C25H31NO4/c1-14-13-23-8-9-25(14,29-3)22-24(23)10-11-26(21(27)15-4-5-15)18(23)12-16-6-7-17(28-2)20(30-22)19(16)24/h6-7,14-15,18,22H,4-5,8-13H2,1-3H3/t14-,18-,22-,23?,24+,25-/m1/s1.
What are the key properties of cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone?
cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone has a molecular weight of 409.53 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone is sourced from PubChem (CID 118983522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).