(18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide

C27H29N7O3 — CID 164538361

IUPAC(18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
SMILESCN1CC[C@H](NC(=O)c2ccc3c(c2)OCCCOc2c(cnn2C)-c2cc4c(n[nH]c4cn2)/C=C/3)C1
InChIInChI=1S/C27H29N7O3/c1-33-9-8-19(16-33)30-26(35)18-5-4-17-6-7-22-20-13-23(28-15-24(20)32-31-22)21-14-29-34(2)27(21)37-11-3-10-36-25(17)12-18/h4-7,12-15,19H,3,8-11,16H2,1-2H3,(H,30,35)(H,31,32)/b7-6+/t19-/m0/s1
InChIKeyWPLBZEOXJIQKPT-GHOSXJJBSA-N
MW499.58 g/mol
LogP3.12
Rot. Bonds2

About (18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide

(18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide (PubChem CID 164538361) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is (18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide.

Molecular Properties

Compound Name(18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
PubChem CID164538361
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name(18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
SMILESCN1CC[C@H](NC(=O)c2ccc3c(c2)OCCCOc2c(cnn2C)-c2cc4c(n[nH]c4cn2)/C=C/3)C1
InChIInChI=1S/C27H29N7O3/c1-33-9-8-19(16-33)30-26(35)18-5-4-17-6-7-22-20-13-23(28-15-24(20)32-31-22)21-14-29-34(2)27(21)37-11-3-10-36-25(17)12-18/h4-7,12-15,19H,3,8-11,16H2,1-2H3,(H,30,35)(H,31,32)/b7-6+/t19-/m0/s1
InChIKeyWPLBZEOXJIQKPT-GHOSXJJBSA-N
XLogP3.12
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide with MolForge

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Related Compounds

(18E)-N-[2-(dimethylamino)ethyl]-5-methyl-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
CID 164538505
(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid
CID 164538413
(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
CID 164538327
(18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene
CID 164538527
(18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide
CID 164538463
N-(1-methylpiperidin-3-yl)-1H-indazole-6-carboxamide
CID 55133135
N-(1-methylazepan-3-yl)-1H-indazole-5-carboxamide
CID 22933430
N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 94796962
4-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47368477
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599
6-chloro-N-(1-methylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 47375161
N-[(3R)-1-methylpyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 59818085

Frequently Asked Questions

What is the IUPAC name of (18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide?
The IUPAC name of (18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide (CID 164538361) is (18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide.
What is the SMILES notation for (18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide?
The canonical SMILES for (18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide is CN1CC[C@H](NC(=O)c2ccc3c(c2)OCCCOc2c(cnn2C)-c2cc4c(n[nH]c4cn2)/C=C/3)C1.
What is the InChIKey of (18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide?
The InChIKey is WPLBZEOXJIQKPT-GHOSXJJBSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-33-9-8-19(16-33)30-26(35)18-5-4-17-6-7-22-20-13-23(28-15-24(20)32-31-22)21-14-29-34(2)27(21)37-11-3-10-36-25(17)12-18/h4-7,12-15,19H,3,8-11,16H2,1-2H3,(H,30,35)(H,31,32)/b7-6+/t19-/m0/s1.
What are the key properties of (18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide?
(18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide is sourced from PubChem (CID 164538361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).