(1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide

C41H60ClN3O — CID 118724878

IUPAC(1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Cl)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C41H60ClN3O/c1-25-15-18-41(36(46)43-21-10-22-45(8)9)20-19-39(6)30(34(41)26(25)2)12-14-33-38(5)24-29-28-23-27(42)11-13-31(28)44-35(29)37(3,4)32(38)16-17-40(33,39)7/h11-13,23,25-26,32-34,44H,10,14-22,24H2,1-9H3,(H,43,46)/t25-,26+,32+,33-,34+,38+,39-,40-,41+/m1/s1
InChIKeyVIACLFOQHAKYRS-XQTLXTFDSA-N
MW646.40 g/mol
LogP9.56
Rot. Bonds5

About (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide

(1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide (PubChem CID 118724878) has the molecular formula C41H60ClN3O and a molecular weight of 646.40 g/mol. Its IUPAC name is (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide.

Molecular Properties

Compound Name(1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide
PubChem CID118724878
Molecular FormulaC41H60ClN3O
Molecular Weight646.40 g/mol
Exact Mass645.44
IUPAC Name(1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Cl)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C41H60ClN3O/c1-25-15-18-41(36(46)43-21-10-22-45(8)9)20-19-39(6)30(34(41)26(25)2)12-14-33-38(5)24-29-28-23-27(42)11-13-31(28)44-35(29)37(3,4)32(38)16-17-40(33,39)7/h11-13,23,25-26,32-34,44H,10,14-22,24H2,1-9H3,(H,43,46)/t25-,26+,32+,33-,34+,38+,39-,40-,41+/m1/s1
InChIKeyVIACLFOQHAKYRS-XQTLXTFDSA-N
XLogP9.56
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.40
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide?
The IUPAC name of (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide (CID 118724878) is (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide.
What is the SMILES notation for (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide?
The canonical SMILES for (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide is C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Cl)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide?
The InChIKey is VIACLFOQHAKYRS-XQTLXTFDSA-N. The full InChI is InChI=1S/C41H60ClN3O/c1-25-15-18-41(36(46)43-21-10-22-45(8)9)20-19-39(6)30(34(41)26(25)2)12-14-33-38(5)24-29-28-23-27(42)11-13-31(28)44-35(29)37(3,4)32(38)16-17-40(33,39)7/h11-13,23,25-26,32-34,44H,10,14-22,24H2,1-9H3,(H,43,46)/t25-,26+,32+,33-,34+,38+,39-,40-,41+/m1/s1.
What are the key properties of (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide?
(1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide has a molecular weight of 646.40 g/mol, XLogP of 9.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,14R,17R,18S,21S,24R,25S,26S)-7-chloro-N-[3-(dimethylamino)propyl]-2,13,13,17,18,24,25-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxamide is sourced from PubChem (CID 118724878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).