N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide

C29H30N6O3 — CID 11556088

IUPACN-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCN(C(=O)c1cccc3ccccc13)C2)N1CCOCC1
InChIInChI=1S/C29H30N6O3/c36-28(26-7-3-5-21-4-1-2-6-25(21)26)35-11-10-34(19-24-17-30-20-31-24)27-16-23(9-8-22(27)18-35)32-29(37)33-12-14-38-15-13-33/h1-9,16-17,20H,10-15,18-19H2,(H,30,31)(H,32,37)
InChIKeyAWXLPCJTRRXNHA-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.09
Rot. Bonds4

About N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide

N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide (PubChem CID 11556088) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide
PubChem CID11556088
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC NameN-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCN(C(=O)c1cccc3ccccc13)C2)N1CCOCC1
InChIInChI=1S/C29H30N6O3/c36-28(26-7-3-5-21-4-1-2-6-25(21)26)35-11-10-34(19-24-17-30-20-31-24)27-16-23(9-8-22(27)18-35)32-29(37)33-12-14-38-15-13-33/h1-9,16-17,20H,10-15,18-19H2,(H,30,31)(H,32,37)
InChIKeyAWXLPCJTRRXNHA-UHFFFAOYSA-N
XLogP4.09
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide?
The IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide (CID 11556088) is N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide is O=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCN(C(=O)c1cccc3ccccc13)C2)N1CCOCC1.
What is the InChIKey of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide?
The InChIKey is AWXLPCJTRRXNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c36-28(26-7-3-5-21-4-1-2-6-25(21)26)35-11-10-34(19-24-17-30-20-31-24)27-16-23(9-8-22(27)18-35)32-29(37)33-12-14-38-15-13-33/h1-9,16-17,20H,10-15,18-19H2,(H,30,31)(H,32,37).
What are the key properties of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide?
N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide is sourced from PubChem (CID 11556088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).