cis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide

C29H42N6O2 — CID 71177733

IUPACcis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide
SMILESCC[C@H](CN(CC)C(=O)[C@@H]1C[C@H]1CN1CCC(c2nn(C)c3c(OC)cccc23)CC1)Cn1ccnc1
InChIInChI=1S/C29H42N6O2/c1-5-21(17-34-15-12-30-20-34)18-35(6-2)29(36)25-16-23(25)19-33-13-10-22(11-14-33)27-24-8-7-9-26(37-4)28(24)32(3)31-27/h7-9,12,15,20-23,25H,5-6,10-11,13-14,16-19H2,1-4H3/t21-,23-,25+/m0/s1
InChIKeyNBEHTUBBNZMUPL-UMXIMWEHSA-N
MW506.70 g/mol
LogP4.17
Rot. Bonds11

About cis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide

cis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 71177733) has the molecular formula C29H42N6O2 and a molecular weight of 506.70 g/mol. Its IUPAC name is cis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide
PubChem CID71177733
Molecular FormulaC29H42N6O2
Molecular Weight506.70 g/mol
Exact Mass506.34
IUPAC Namecis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide
SMILESCC[C@H](CN(CC)C(=O)[C@@H]1C[C@H]1CN1CCC(c2nn(C)c3c(OC)cccc23)CC1)Cn1ccnc1
InChIInChI=1S/C29H42N6O2/c1-5-21(17-34-15-12-30-20-34)18-35(6-2)29(36)25-16-23(25)19-33-13-10-22(11-14-33)27-24-8-7-9-26(37-4)28(24)32(3)31-27/h7-9,12,15,20-23,25H,5-6,10-11,13-14,16-19H2,1-4H3/t21-,23-,25+/m0/s1
InChIKeyNBEHTUBBNZMUPL-UMXIMWEHSA-N
XLogP4.17
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.70
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide (CID 71177733) is cis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide is CC[C@H](CN(CC)C(=O)[C@@H]1C[C@H]1CN1CCC(c2nn(C)c3c(OC)cccc23)CC1)Cn1ccnc1.
What is the InChIKey of cis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is NBEHTUBBNZMUPL-UMXIMWEHSA-N. The full InChI is InChI=1S/C29H42N6O2/c1-5-21(17-34-15-12-30-20-34)18-35(6-2)29(36)25-16-23(25)19-33-13-10-22(11-14-33)27-24-8-7-9-26(37-4)28(24)32(3)31-27/h7-9,12,15,20-23,25H,5-6,10-11,13-14,16-19H2,1-4H3/t21-,23-,25+/m0/s1.
What are the key properties of cis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide?
cis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 506.70 g/mol, XLogP of 4.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-ethyl-N-[(2S)-2-(imidazol-1-ylmethyl)butyl]-2-[[4-(7-methoxy-1-methylindazol-3-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71177733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).