2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride

C25H29Cl2N5O4 — CID 22034308

IUPAC2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccc(N)nc2)c1
InChIInChI=1S/C15H16N4O3.C10H11NO.2ClH/c16-7-10-2-1-3-11(6-10)15(22)19(9-14(20)21)12-4-5-13(17)18-8-12;11-10(12)9-5-4-7-2-1-3-8(7)6-9;;/h1-6,8H,7,9,16H2,(H2,17,18)(H,20,21);4-6H,1-3H2,(H2,11,12);2*1H
InChIKeyLFGBPHWMQIRXFP-UHFFFAOYSA-N
MW534.44 g/mol
LogP2.97
Rot. Bonds6

About 2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride

2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride (PubChem CID 22034308) has the molecular formula C25H29Cl2N5O4 and a molecular weight of 534.44 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride
PubChem CID22034308
Molecular FormulaC25H29Cl2N5O4
Molecular Weight534.44 g/mol
Exact Mass533.16
IUPAC Name2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccc(N)nc2)c1
InChIInChI=1S/C15H16N4O3.C10H11NO.2ClH/c16-7-10-2-1-3-11(6-10)15(22)19(9-14(20)21)12-4-5-13(17)18-8-12;11-10(12)9-5-4-7-2-1-3-8(7)6-9;;/h1-6,8H,7,9,16H2,(H2,17,18)(H,20,21);4-6H,1-3H2,(H2,11,12);2*1H
InChIKeyLFGBPHWMQIRXFP-UHFFFAOYSA-N
XLogP2.97
TPSA165.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride?
The IUPAC name of 2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride (CID 22034308) is 2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride.
What is the SMILES notation for 2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride?
The canonical SMILES for 2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride is Cl.Cl.NC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccc(N)nc2)c1.
What is the InChIKey of 2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride?
The InChIKey is LFGBPHWMQIRXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3.C10H11NO.2ClH/c16-7-10-2-1-3-11(6-10)15(22)19(9-14(20)21)12-4-5-13(17)18-8-12;11-10(12)9-5-4-7-2-1-3-8(7)6-9;;/h1-6,8H,7,9,16H2,(H2,17,18)(H,20,21);4-6H,1-3H2,(H2,11,12);2*1H.
What are the key properties of 2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride?
2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride has a molecular weight of 534.44 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride is sourced from PubChem (CID 22034308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).