N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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

C33H42N2O2 — CID 122692934

IUPACN-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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
SMILESCO[C@]12CC[C@@]3(C[C@H]1CN(C)Cc1ccccc1)[C@H]1Cc4ccc(C)c5c4[C@@]3(CCN1CC1CC1)C2O5
InChIInChI=1S/C33H42N2O2/c1-22-9-12-25-17-27-31-13-14-33(36-3,26(18-31)21-34(2)19-23-7-5-4-6-8-23)30-32(31,28(25)29(22)37-30)15-16-35(27)20-24-10-11-24/h4-9,12,24,26-27,30H,10-11,13-21H2,1-3H3/t26-,27+,30?,31+,32-,33+/m0/s1
InChIKeyYFCJXQXAYWGEQW-BEFYAKJGSA-N
MW498.71 g/mol
LogP5.35
Rot. Bonds7

About N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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

N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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 (PubChem CID 122692934) has the molecular formula C33H42N2O2 and a molecular weight of 498.71 g/mol. Its IUPAC name is N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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.

Molecular Properties

Compound NameN-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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
PubChem CID122692934
Molecular FormulaC33H42N2O2
Molecular Weight498.71 g/mol
Exact Mass498.32
IUPAC NameN-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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
SMILESCO[C@]12CC[C@@]3(C[C@H]1CN(C)Cc1ccccc1)[C@H]1Cc4ccc(C)c5c4[C@@]3(CCN1CC1CC1)C2O5
InChIInChI=1S/C33H42N2O2/c1-22-9-12-25-17-27-31-13-14-33(36-3,26(18-31)21-34(2)19-23-7-5-4-6-8-23)30-32(31,28(25)29(22)37-30)15-16-35(27)20-24-10-11-24/h4-9,12,24,26-27,30H,10-11,13-21H2,1-3H3/t26-,27+,30?,31+,32-,33+/m0/s1
InChIKeyYFCJXQXAYWGEQW-BEFYAKJGSA-N
XLogP5.35
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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 with MolForge

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Related Compounds

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
(1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 90441089
(6R,14R,16S)-16-(benzylsulfonylmethyl)-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-triene
CID 56947573
(2S,6R,14R)-16-(benzylsulfonylmethyl)-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-triene
CID 150484390
(1S,2S,6R,14R,15R,16S)-16-(benzylsulfonylmethyl)-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-triene
CID 66829005
3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol
CID 66825336
1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone
CID 134222897
(2S)-2-amino-N-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-phenylpropanamide
CID 78425827
(4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 118203288
2-[4-[[(1S,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]methoxymethyl]phenyl]ethanol
CID 118630087
(1S,2S,6R,15R,16R)-16-tert-butyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 158605597
3-[[(6R,14R,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]methoxy]propane-1,2-diol
CID 56947712

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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?
The IUPAC name of N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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 122692934) is N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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.
What is the SMILES notation for N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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?
The canonical SMILES for N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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 is CO[C@]12CC[C@@]3(C[C@H]1CN(C)Cc1ccccc1)[C@H]1Cc4ccc(C)c5c4[C@@]3(CCN1CC1CC1)C2O5.
What is the InChIKey of N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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?
The InChIKey is YFCJXQXAYWGEQW-BEFYAKJGSA-N. The full InChI is InChI=1S/C33H42N2O2/c1-22-9-12-25-17-27-31-13-14-33(36-3,26(18-31)21-34(2)19-23-7-5-4-6-8-23)30-32(31,28(25)29(22)37-30)15-16-35(27)20-24-10-11-24/h4-9,12,24,26-27,30H,10-11,13-21H2,1-3H3/t26-,27+,30?,31+,32-,33+/m0/s1.
What are the key properties of N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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?
N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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 has a molecular weight of 498.71 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-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 is sourced from PubChem (CID 122692934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).