4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide

C32H44Cl2N4O — CID 122190991

IUPAC4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide
SMILESO=C(CCC[C@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccccc1)[C@@H]23)Nc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C32H44Cl2N4O/c33-17-21-36(22-18-34)28-15-13-27(14-16-28)35-31(39)12-4-11-30-29-10-6-20-37-19-5-9-26(32(29)37)24-38(30)23-25-7-2-1-3-8-25/h1-3,7-8,13-16,26,29-30,32H,4-6,9-12,17-24H2,(H,35,39)/t26-,29-,30+,32+/m1/s1
InChIKeyNNHYCDHMACMQLN-ALXSWLNFSA-N
MW571.64 g/mol
LogP6.45
Rot. Bonds12

About 4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide

4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide (PubChem CID 122190991) has the molecular formula C32H44Cl2N4O and a molecular weight of 571.64 g/mol. Its IUPAC name is 4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide.

Molecular Properties

Compound Name4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide
PubChem CID122190991
Molecular FormulaC32H44Cl2N4O
Molecular Weight571.64 g/mol
Exact Mass570.29
IUPAC Name4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide
SMILESO=C(CCC[C@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccccc1)[C@@H]23)Nc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C32H44Cl2N4O/c33-17-21-36(22-18-34)28-15-13-27(14-16-28)35-31(39)12-4-11-30-29-10-6-20-37-19-5-9-26(32(29)37)24-38(30)23-25-7-2-1-3-8-25/h1-3,7-8,13-16,26,29-30,32H,4-6,9-12,17-24H2,(H,35,39)/t26-,29-,30+,32+/m1/s1
InChIKeyNNHYCDHMACMQLN-ALXSWLNFSA-N
XLogP6.45
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-pyridin-3-ylbutanamide
CID 110875457
4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110875395
4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194869
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676694
N-(pyridin-3-ylmethyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110195773
4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194870
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide
CID 110195792
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide
CID 110195689
(5R,6R,9S,13S)-6-(4-anilino-4-oxobutyl)-N-(2-methoxy-5-methylphenyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
CID 110875400
N-benzyl-4-[(5S,6R,9S,13S)-7-methylsulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194887
methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 118716667
N-ethyl-N-(pyridin-4-ylmethyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110875492

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide?
The IUPAC name of 4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide (CID 122190991) is 4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide.
What is the SMILES notation for 4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide?
The canonical SMILES for 4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide is O=C(CCC[C@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccccc1)[C@@H]23)Nc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide?
The InChIKey is NNHYCDHMACMQLN-ALXSWLNFSA-N. The full InChI is InChI=1S/C32H44Cl2N4O/c33-17-21-36(22-18-34)28-15-13-27(14-16-28)35-31(39)12-4-11-30-29-10-6-20-37-19-5-9-26(32(29)37)24-38(30)23-25-7-2-1-3-8-25/h1-3,7-8,13-16,26,29-30,32H,4-6,9-12,17-24H2,(H,35,39)/t26-,29-,30+,32+/m1/s1.
What are the key properties of 4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide?
4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide has a molecular weight of 571.64 g/mol, XLogP of 6.45, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide is sourced from PubChem (CID 122190991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).