10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide

C33H41N9O2 — CID 70322553

IUPAC10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide
SMILESC=C(CN[C@H](C)CC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2Cc2cc(C(=O)N(C)C)ccc21)N(C(C)C#N)C1CC1
InChIInChI=1S/C33H41N9O2/c1-20(35-19-22(3)42(21(2)18-34)27-10-11-27)17-33(32-36-38-39-37-32)28-12-8-23(30(43)40(4)5)14-25(28)16-26-15-24(9-13-29(26)33)31(44)41(6)7/h8-9,12-15,20-21,27,35H,3,10-11,16-17,19H2,1-2,4-7H3,(H,36,37,38,39)/t20-,21?/m1/s1
InChIKeyCJUACQHVMLSSES-VQCQRNETSA-N
MW595.75 g/mol
LogP3.10
Rot. Bonds11

About 10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide

10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide (PubChem CID 70322553) has the molecular formula C33H41N9O2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide.

Molecular Properties

Compound Name10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide
PubChem CID70322553
Molecular FormulaC33H41N9O2
Molecular Weight595.75 g/mol
Exact Mass595.34
IUPAC Name10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide
SMILESC=C(CN[C@H](C)CC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2Cc2cc(C(=O)N(C)C)ccc21)N(C(C)C#N)C1CC1
InChIInChI=1S/C33H41N9O2/c1-20(35-19-22(3)42(21(2)18-34)27-10-11-27)17-33(32-36-38-39-37-32)28-12-8-23(30(43)40(4)5)14-25(28)16-26-15-24(9-13-29(26)33)31(44)41(6)7/h8-9,12-15,20-21,27,35H,3,10-11,16-17,19H2,1-2,4-7H3,(H,36,37,38,39)/t20-,21?/m1/s1
InChIKeyCJUACQHVMLSSES-VQCQRNETSA-N
XLogP3.10
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.75
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide?
The IUPAC name of 10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide (CID 70322553) is 10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide.
What is the SMILES notation for 10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide?
The canonical SMILES for 10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide is C=C(CN[C@H](C)CC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2Cc2cc(C(=O)N(C)C)ccc21)N(C(C)C#N)C1CC1.
What is the InChIKey of 10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide?
The InChIKey is CJUACQHVMLSSES-VQCQRNETSA-N. The full InChI is InChI=1S/C33H41N9O2/c1-20(35-19-22(3)42(21(2)18-34)27-10-11-27)17-33(32-36-38-39-37-32)28-12-8-23(30(43)40(4)5)14-25(28)16-26-15-24(9-13-29(26)33)31(44)41(6)7/h8-9,12-15,20-21,27,35H,3,10-11,16-17,19H2,1-2,4-7H3,(H,36,37,38,39)/t20-,21?/m1/s1.
What are the key properties of 10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide?
10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide has a molecular weight of 595.75 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2R)-2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]propyl]-2-N,2-N,7-N,7-N-tetramethyl-10-(2H-tetrazol-5-yl)-9H-anthracene-2,7-dicarboxamide is sourced from PubChem (CID 70322553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).