N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

C25H39N5O2 — CID 110194862

IUPACN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCCn1ccc(C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)NCC2CC2)n1
InChIInChI=1S/C25H39N5O2/c1-2-29-15-12-21(27-29)25(32)30-17-19-6-4-13-28-14-5-7-20(24(19)28)22(30)8-3-9-23(31)26-16-18-10-11-18/h12,15,18-20,22,24H,2-11,13-14,16-17H2,1H3,(H,26,31)/t19-,20+,22+,24-/m0/s1
InChIKeyLGMBUVAUKKYZBA-IKJKNFHUSA-N
MW441.62 g/mol
LogP2.91
Rot. Bonds8

About N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110194862) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110194862
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC NameN-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCCn1ccc(C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)NCC2CC2)n1
InChIInChI=1S/C25H39N5O2/c1-2-29-15-12-21(27-29)25(32)30-17-19-6-4-13-28-14-5-7-20(24(19)28)22(30)8-3-9-23(31)26-16-18-10-11-18/h12,15,18-20,22,24H,2-11,13-14,16-17H2,1H3,(H,26,31)/t19-,20+,22+,24-/m0/s1
InChIKeyLGMBUVAUKKYZBA-IKJKNFHUSA-N
XLogP2.91
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110194862) is N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is CCn1ccc(C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)NCC2CC2)n1.
What is the InChIKey of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is LGMBUVAUKKYZBA-IKJKNFHUSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-2-29-15-12-21(27-29)25(32)30-17-19-6-4-13-28-14-5-7-20(24(19)28)22(30)8-3-9-23(31)26-16-18-10-11-18/h12,15,18-20,22,24H,2-11,13-14,16-17H2,1H3,(H,26,31)/t19-,20+,22+,24-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide has a molecular weight of 441.62 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is sourced from PubChem (CID 110194862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).